Gibbs Fragmentation Result
Gibbs fragmentation result module.
- class GibbsFragmentationResult(molecule: Mol, subgroups: dict, subgroups_atoms_indexes: dict, subgroups_info: DataFrame)[source]
Bases:
FragmentationResultGibbs fragmentation result class.
- Parameters:
molecule (Chem.rdchem.Mol) – RDKit molecule object.
subgroups (dict) – Dictionary of subgroups.
subgroups_atoms_indexes (dict) – Dictionary of subgroups atoms indexes.
subgroups_info (pd.DataFrame) – DataFrame with subgroups information.
- molecule
Molecule to fragment.
- Type:
Chem.rdchem.Mol
- subgroups
Dictionary with the subgroups and the number of times they appear in the molecule.
- Type:
dict
- subgroups_atoms
Dictionary with the subgroups and the atoms indexes that belong to each subgroup.
- Type:
dict
- r
Gibss excess model R value estimation of the molecule.
- Type:
float
- q
Gibss excess model Q value estimation of the molecule.
- Type:
float